ID: ALA5219200
PubChem CID: 168298690
Max Phase: Preclinical
Molecular Formula: C46H71NO10
Molecular Weight: 798.07
Associated Items:
Canonical SMILES: CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@H]2CC[C@H](O)CC2)C/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
Standard InChI: InChI=1S/C46H71NO10/c1-29-13-9-8-10-14-31(3)42(55-7)27-37-22-17-34(6)46(54,57-37)43(51)44(52)47-24-12-11-15-38(47)45(53)56-41(33(5)26-35-18-20-36(48)21-19-35)23-16-30(2)39(49)28-40(50)32(4)25-29/h8-10,13-14,16,29,32-39,41-42,48-49,54H,11-12,15,17-28H2,1-7H3/b10-8+,13-9+,30-16+,31-14+/t29-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42-,46-/m1/s1
Standard InChI Key: IFWSWIJXIMMFIW-FTDVAUEYSA-N
Molfile:
RDKit 2D
58 61 0 0 0 0 0 0 0 0999 V2000
-1.3274 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 3.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 4.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 5.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 -1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -3.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -4.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 -3.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -3.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -4.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 -4.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -5.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -4.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -4.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -3.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 -4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 -0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 -3.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 -3.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 1 0
6 5 1 0
1 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 9 1 0
10 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
14 13 1 0
14 15 1 1
8 16 2 0
17 7 2 0
1 18 1 1
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 1
25 23 1 1
26 25 1 0
27 26 1 0
28 27 1 0
29 28 1 0
30 29 1 0
25 30 1 0
28 31 1 6
21 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
35 37 1 0
35 38 1 6
37 39 1 0
39 40 1 0
39 41 2 0
40 42 1 6
40 43 1 0
43 44 1 0
44 45 1 6
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
51 53 1 0
52 54 1 0
11 54 1 0
9 55 1 1
11 56 1 1
52 57 1 1
57 58 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 798.07 | Molecular Weight (Monoisotopic): 797.5078 | AlogP: 6.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 159.90 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: 7.55 | CX LogD: 7.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 57 | QED Weighted: 0.16 | Np Likeness Score: 1.83 |
| 1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004] [10.1016/j.ejmech.2022.114498] |
Source(1):